7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid

C36H30ClF2N7O3S — CID 155463667

About 7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid

7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 155463667) has the molecular formula C36H30ClF2N7O3S and a molecular weight of 714.20 g/mol. Its IUPAC name is 7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 155463667
• Molecular Formula: C36H30ClF2N7O3S
• Molecular Weight: 714.20 g/mol
• Exact Mass: 713.18
• IUPAC Name: 7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• SMILES: Cc1nc2cnc(N(C)C3CCN(C4CC(F)(F)C4)CC3)c(C#N)c2c(=O)n1CC#Cc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)csc12
• InChI: InChI=1S/C36H30ClF2N7O3S/c1-20-43-29-18-42-33(44(2)23-8-12-45(13-9-23)24-15-36(38,39)16-24)27(17-40)30(29)34(47)46(20)11-3-4-21-5-6-22(37)14-26(21)25-7-10-41-31-28(35(48)49)19-50-32(25)31/h5-7,10,14,18-19,23-24H,8-9,11-13,15-16H2,1-2H3,(H,48,49)
• InChIKey: SFJPJYTUHNFAGP-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 128.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.20
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

The IUPAC name of 7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (CID 155463667) is 7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid.

What is the SMILES notation for 7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

The canonical SMILES for 7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid is Cc1nc2cnc(N(C)C3CCN(C4CC(F)(F)C4)CC3)c(C#N)c2c(=O)n1CC#Cc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)csc12.

What is the InChIKey of 7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

The InChIKey is SFJPJYTUHNFAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30ClF2N7O3S/c1-20-43-29-18-42-33(44(2)23-8-12-45(13-9-23)24-15-36(38,39)16-24)27(17-40)30(29)34(47)46(20)11-3-4-21-5-6-22(37)14-26(21)25-7-10-41-31-28(35(48)49)19-50-32(25)31/h5-7,10,14,18-19,23-24H,8-9,11-13,15-16H2,1-2H3,(H,48,49).

What are the key properties of 7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 714.20 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 155463667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).